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    CAS 626-35-7

    PharmaCompass
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    2D Structure
    Also known as: 626-35-7, Ethyl 2-nitroacetate, Nitroacetic acid ethyl ester, Acetic acid, nitro-, ethyl ester, Ethylnitroacetate, Nitro ethyl acetate
    Molecular Formula
    C4H7NO4
    Molecular Weight
    133.10  g/mol
    InChI Key
    FTKASJMIPSSXBP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-nitroacetate
    2.1.2 InChI
    InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3
    2.1.3 InChI Key
    FTKASJMIPSSXBP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Nitroacetic Acid Ethyl Ester

    2. Nitroacetic Acid Ethyl Ester, Ammonium Salt

    3. Nitroacetic Acid Ethyl Ester, Ion (1-)

    2.2.2 Depositor-Supplied Synonyms

    1. 626-35-7

    2. Ethyl 2-nitroacetate

    3. Nitroacetic Acid Ethyl Ester

    4. Acetic Acid, Nitro-, Ethyl Ester

    5. Ethylnitroacetate

    6. Nitro Ethyl Acetate

    7. Mfcd00007403

    8. Einecs 210-944-7

    9. Nsc 42302

    10. Brn 1210027

    11. Ethyinitroacetate

    12. Ethyl-2-nitroacetate

    13. Ethyl Nitroacetate, 97%

    14. Nitro-acetic Acid Ethyl Ester

    15. Schembl430228

    16. 2-nitro-acetic Acid Ethyl Ester

    17. Dtxsid9060817

    18. Schembl12102595

    19. Ftkasjmipssxbp-uhfffaoysa-

    20. Nsc42302

    21. Zinc1675129

    22. Acetic Acid, 2-nitro-, Ethyl Ester

    23. Bbl011138

    24. Nsc-42302

    25. Stk802449

    26. Akos005146541

    27. Gs-3382

    28. Pb43183

    29. Wt81352

    30. Ac-32036

    31. Bp-13434

    32. Db-054225

    33. Cs-0000037

    34. Ft-0632639

    35. N0657

    36. W-104977

    37. F0001-1681

    38. Z1245633097

    39. 5-[1-hydroxy-2-(1-methylethylamino)ethyl]benzene-1,3-diol

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 133.10 g/mol
    Molecular Formula C4H7NO4
    XLogP30.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass133.03750770 g/mol
    Monoisotopic Mass133.03750770 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity116
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1